(Super 57)Fe Mossbauer quadrupole splittings and isomer shifts in spin-crossover complexes: a density functional theory investigation

The results of density functional theory (DFT) calculations of the Mossbauer quadrupole splittings detlaE(sub Q) and isomer shifts detla(sub fe) of both the high-spin (HS) and low-spin (LS) states of two typical spin crossover complexes and the five-coordinate system are reported. The synthesis of room-temperature spin-crossover complexes has stimulated both fundamental studies and potential applications.